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ID: ALA4451634
Max Phase: Preclinical
Molecular Formula: C42H58N8O4
Molecular Weight: 738.98
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
Standard InChI: InChI=1S/C42H58N8O4/c1-42(2)36-23-38(54-29-31-6-7-31)39(24-37(36)44-41(42)43)53-20-5-16-48-25-32-8-9-35(22-33(32)26-48)52-21-13-34-27-50(46-45-34)28-40(51)49-18-11-30(12-19-49)10-17-47-14-3-4-15-47/h8-9,22-24,27,30-31H,3-7,10-21,25-26,28-29H2,1-2H3,(H2,43,44)
Standard InChI Key: XPEJZXWPKDAYFX-UHFFFAOYSA-N
Associated Targets(Human)
SPIN1 Tchem Spindlin-1 (66 Activities)
U2OS (164939 Activities)
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SPIN2B Tchem Spindlin-2B (4 Activities)
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SPIN3 Tchem Spindlin-3 (4 Activities)
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SPIN4 Tchem Spindlin-4 (4 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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L3MBTL3 Tchem Lethal(3)malignant brain tumor-like protein 3 (224 Activities)
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SCC040 (54 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 738.98 | Molecular Weight (Monoisotopic): 738.4581 | AlogP: 5.48 | #Rotatable Bonds: 17 |
| Polar Surface Area: 123.57 | Molecular Species: BASE | HBA: 11 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.17 | CX LogP: 4.38 | CX LogD: 0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.18 | Np Likeness Score: -1.00 |
References
| 1. Fagan V, Johansson C, Gileadi C, Monteiro O, Dunford JE, Nibhani R, Philpott M, Malzahn J, Wells G, Faram R, Cribbs AP, Halidi N, Li F, Chau I, Greschik H, Velupillai S, Allali-Hassani A, Bennett J, Christott T, Giroud C, Lewis AM, Huber KVM, Athanasou N, Bountra C, Jung M, Schüle R, Vedadi M, Arrowsmith C, Xiong Y, Jin J, Fedorov O, Farnie G, Brennan PE, Oppermann U.. (2019) A Chemical Probe for Tudor Domain Protein Spindlin1 to Investigate Chromatin Function., 62 (20): [PMID:31550156] [10.1021/acs.jmedchem.9b00562] |
Source
Source(1):